2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide

C21H22BrN3O6 — CID 39464003

IUPAC2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
SMILESCOc1cc(NC(=O)CN2C(=O)COc3cc(Br)ccc32)c(C(=O)N(C)C)cc1OC
InChIInChI=1S/C21H22BrN3O6/c1-24(2)21(28)13-8-17(29-3)18(30-4)9-14(13)23-19(26)10-25-15-6-5-12(22)7-16(15)31-11-20(25)27/h5-9H,10-11H2,1-4H3,(H,23,26)
InChIKeyBWBPLYGZWKWVCK-UHFFFAOYSA-N
MW492.33 g/mol
LogP2.53
Rot. Bonds6

About 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide

2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide (PubChem CID 39464003) has the molecular formula C21H22BrN3O6 and a molecular weight of 492.33 g/mol. Its IUPAC name is 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
PubChem CID39464003
Molecular FormulaC21H22BrN3O6
Molecular Weight492.33 g/mol
Exact Mass491.07
IUPAC Name2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
SMILESCOc1cc(NC(=O)CN2C(=O)COc3cc(Br)ccc32)c(C(=O)N(C)C)cc1OC
InChIInChI=1S/C21H22BrN3O6/c1-24(2)21(28)13-8-17(29-3)18(30-4)9-14(13)23-19(26)10-25-15-6-5-12(22)7-16(15)31-11-20(25)27/h5-9H,10-11H2,1-4H3,(H,23,26)
InChIKeyBWBPLYGZWKWVCK-UHFFFAOYSA-N
XLogP2.53
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 55796595
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenoxyphenyl)acetamide
CID 38957191
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
CID 38981284
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylethoxy)phenyl]acetamide
CID 38983455
N-(2-benzylphenyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 38956965
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
CID 52589597
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methyl-2-pyridinyl)acetamide
CID 39718624
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate
CID 39403095
4,5-dimethoxy-N,N-dimethyl-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzamide
CID 32511449

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide?
The IUPAC name of 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide (CID 39464003) is 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide?
The canonical SMILES for 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide is COc1cc(NC(=O)CN2C(=O)COc3cc(Br)ccc32)c(C(=O)N(C)C)cc1OC.
What is the InChIKey of 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide?
The InChIKey is BWBPLYGZWKWVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O6/c1-24(2)21(28)13-8-17(29-3)18(30-4)9-14(13)23-19(26)10-25-15-6-5-12(22)7-16(15)31-11-20(25)27/h5-9H,10-11H2,1-4H3,(H,23,26).
What are the key properties of 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide?
2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide has a molecular weight of 492.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 39464003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).